Hydrogen Bond Networks of Glycol Molecules on ZIF-8 Surfaces as Semipermeable Films for Efficient Carbon Capture

Jing Li, Bei Liu, Xianren Zhang, Dapeng Cao, Guangjin Chen

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Efficient carbon capture is an essential step in many energy-related processes. Here, we use molecular dynamics simulations and free energy analysis to investigate the inherent implication of the ZIF-8/glycol slurry based adsorption and absorption hybrid technique for carbon capture. Our results reveal that the formation of two-layer ordered hydrogen bond (HB) networks of glycol molecules on the ZIF-8 surface is the physical origin of the high efficiency of using ZIF-8/glycol slurry for carbon capture. It is found that the film composed of two-layer HB networks acts as a selective gatekeeper, allowing the penetration of CO2 molecules but efficiently blocking CH4. The interaction between the HB-forming solvent and ZIF-8 is the key to the formation of the semipermeable film, while the solute-solvent interaction is essential for film crossing. Finally, we discuss the basis for the design of highly efficient nanopore/slurry system for filtering and separation technologies. The uncovered mechanism for the hybrid technique opens up an exciting strategy for highly efficient CO2 separation.

Original languageEnglish
Pages (from-to)25347-25352
Number of pages6
JournalJournal of Physical Chemistry C
Volume121
Issue number45
DOIs
Publication statusPublished - Nov 16 2017

Fingerprint

Carbon capture
Glycols
glycols
Hydrogen bonds
hydrogen bonds
Molecules
carbon
molecules
Nanopores
Free energy
Molecular dynamics
solutes
penetration
free energy
interactions
molecular dynamics
Adsorption
adsorption
energy
Computer simulation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Hydrogen Bond Networks of Glycol Molecules on ZIF-8 Surfaces as Semipermeable Films for Efficient Carbon Capture. / Li, Jing; Liu, Bei; Zhang, Xianren; Cao, Dapeng; Chen, Guangjin.

In: Journal of Physical Chemistry C, Vol. 121, No. 45, 16.11.2017, p. 25347-25352.

Research output: Contribution to journalArticle

Li, Jing ; Liu, Bei ; Zhang, Xianren ; Cao, Dapeng ; Chen, Guangjin. / Hydrogen Bond Networks of Glycol Molecules on ZIF-8 Surfaces as Semipermeable Films for Efficient Carbon Capture. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 45. pp. 25347-25352.
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